tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate

C15H17N3O2 — CID 175733927

IUPACtert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate
SMILES[2H]c1nccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C15H17N3O2/c1-15(2,3)20-14(19)18-12-6-4-11(5-7-12)13-8-9-16-10-17-13/h4-10H,1-3H3,(H,18,19)/i10D
InChIKeyFRCJESYRNGBUEQ-MMIHMFRQSA-N
MW272.33 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate

tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate (PubChem CID 175733927) has the molecular formula C15H17N3O2 and a molecular weight of 272.33 g/mol. Its IUPAC name is tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate
PubChem CID175733927
Molecular FormulaC15H17N3O2
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Nametert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate
SMILES[2H]c1nccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C15H17N3O2/c1-15(2,3)20-14(19)18-12-6-4-11(5-7-12)13-8-9-16-10-17-13/h4-10H,1-3H3,(H,18,19)/i10D
InChIKeyFRCJESYRNGBUEQ-MMIHMFRQSA-N
XLogP3.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
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tert-butyl N-(4-pyrimidin-4-yloxyphenyl)carbamate
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5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
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tert-butyl N-(4-sulfanylphenyl)carbamate
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tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
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tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
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tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
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2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid
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CID 178174217

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate (CID 175733927) is tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate is [2H]c1nccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate?
The InChIKey is FRCJESYRNGBUEQ-MMIHMFRQSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-15(2,3)20-14(19)18-12-6-4-11(5-7-12)13-8-9-16-10-17-13/h4-10H,1-3H3,(H,18,19)/i10D.
What are the key properties of tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate?
tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate has a molecular weight of 272.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate is sourced from PubChem (CID 175733927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).